data_5DG # _chem_comp.id 5DG _chem_comp.name "4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-09 _chem_comp.pdbx_modified_date 2016-04-29 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 411.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5DMF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 5DG C01 C1 C 0 1 N N N -17.136 -27.883 -5.185 -0.376 1.954 1.329 C01 5DG 1 5DG C02 C2 C 0 1 N N N -18.256 -26.936 -5.572 -0.665 0.535 0.910 C02 5DG 2 5DG C03 C3 C 0 1 Y N N -18.858 -27.074 -6.958 0.308 -0.529 1.196 C03 5DG 3 5DG C04 C4 C 0 1 Y N N -19.211 -25.950 -7.688 -0.010 -1.548 2.101 C04 5DG 4 5DG C05 C5 C 0 1 Y N N -19.758 -26.090 -8.954 0.906 -2.545 2.366 C05 5DG 5 5DG C06 C6 C 0 1 Y N N -19.947 -27.352 -9.495 2.139 -2.542 1.742 C06 5DG 6 5DG C07 C7 C 0 1 Y N N -19.596 -28.480 -8.767 2.467 -1.534 0.842 C07 5DG 7 5DG N08 N1 N 0 1 N N N -19.781 -29.783 -9.309 3.716 -1.537 0.215 N08 5DG 8 5DG C09 C8 C 0 1 Y N N -20.988 -30.179 -9.951 4.338 -0.327 -0.111 C09 5DG 9 5DG C10 C9 C 0 1 Y N N -22.141 -29.417 -9.834 4.081 0.812 0.642 C10 5DG 10 5DG C11 C10 C 0 1 Y N N -23.307 -29.820 -10.466 4.696 2.005 0.319 C11 5DG 11 5DG C12 C11 C 0 1 Y N N -23.324 -30.988 -11.213 5.568 2.067 -0.755 C12 5DG 12 5DG F13 F1 F 0 1 N N N -24.451 -31.376 -11.822 6.168 3.236 -1.070 F13 5DG 13 5DG C14 C12 C 0 1 Y N N -22.174 -31.753 -11.327 5.825 0.934 -1.507 C14 5DG 14 5DG C15 C13 C 0 1 Y N N -21.008 -31.349 -10.697 5.217 -0.264 -1.184 C15 5DG 15 5DG C16 C14 C 0 1 Y N N -19.048 -28.337 -7.501 1.554 -0.530 0.562 C16 5DG 16 5DG C17 C15 C 0 1 N N N -18.882 -26.187 -4.630 -1.824 0.240 0.270 C17 5DG 17 5DG C18 C16 C 0 1 Y N N -18.173 -25.717 -3.375 -2.857 1.283 0.092 C18 5DG 18 5DG C19 C17 C 0 1 Y N N -18.890 -25.648 -2.190 -3.190 1.728 -1.188 C19 5DG 19 5DG C20 C18 C 0 1 Y N N -18.277 -25.216 -1.025 -4.154 2.700 -1.350 C20 5DG 20 5DG C21 C19 C 0 1 Y N N -16.942 -24.848 -1.044 -4.794 3.237 -0.240 C21 5DG 21 5DG O22 O1 O 0 1 N N N -16.320 -24.410 0.137 -5.743 4.195 -0.403 O22 5DG 22 5DG C23 C20 C 0 1 Y N N -16.223 -24.912 -2.229 -4.466 2.796 1.035 C23 5DG 23 5DG C24 C21 C 0 1 Y N N -16.839 -25.342 -3.395 -3.507 1.821 1.205 C24 5DG 24 5DG C25 C22 C 0 1 Y N N -20.318 -25.738 -4.829 -2.054 -1.125 -0.251 C25 5DG 25 5DG C26 C23 C 0 1 Y N N -20.613 -24.382 -4.854 -3.053 -1.927 0.303 C26 5DG 26 5DG C27 C24 C 0 1 Y N N -21.922 -23.958 -5.031 -3.265 -3.198 -0.186 C27 5DG 27 5DG C28 C25 C 0 1 Y N N -22.936 -24.891 -5.184 -2.485 -3.682 -1.228 C28 5DG 28 5DG O29 O2 O 0 1 N N N -24.265 -24.462 -5.366 -2.693 -4.938 -1.704 O29 5DG 29 5DG C30 C26 C 0 1 Y N N -22.642 -26.246 -5.158 -1.490 -2.888 -1.782 C30 5DG 30 5DG C31 C27 C 0 1 Y N N -21.333 -26.670 -4.979 -1.276 -1.613 -1.303 C31 5DG 31 5DG H1 H1 H 0 1 N N N -16.806 -27.662 -4.159 -0.762 2.122 2.334 H1 5DG 32 5DG H2 H2 H 0 1 N N N -17.498 -28.920 -5.237 0.701 2.122 1.320 H2 5DG 33 5DG H3 H3 H 0 1 N N N -16.291 -27.754 -5.878 -0.857 2.642 0.635 H3 5DG 34 5DG H5 H5 H 0 1 N N N -19.060 -24.965 -7.271 -0.972 -1.554 2.591 H5 5DG 35 5DG H6 H6 H 0 1 N N N -20.038 -25.214 -9.520 0.658 -3.331 3.065 H6 5DG 36 5DG H7 H7 H 0 1 N N N -20.368 -27.458 -10.484 2.852 -3.326 1.956 H7 5DG 37 5DG H8 H8 H 0 1 N N N -19.035 -30.445 -9.236 4.152 -2.378 0.006 H8 5DG 38 5DG H9 H9 H 0 1 N N N -22.130 -28.509 -9.250 3.401 0.764 1.480 H9 5DG 39 5DG H10 H10 H 0 1 N N N -24.203 -29.224 -10.376 4.496 2.891 0.904 H10 5DG 40 5DG H11 H11 H 0 1 N N N -22.187 -32.664 -11.907 6.505 0.984 -2.345 H11 5DG 41 5DG H12 H12 H 0 1 N N N -20.113 -31.946 -10.787 5.418 -1.148 -1.771 H12 5DG 42 5DG H13 H13 H 0 1 N N N -18.768 -29.213 -6.935 1.807 0.253 -0.137 H13 5DG 43 5DG H15 H15 H 0 1 N N N -19.932 -25.933 -2.175 -2.692 1.312 -2.052 H15 5DG 44 5DG H16 H16 H 0 1 N N N -18.839 -25.166 -0.104 -4.411 3.045 -2.340 H16 5DG 45 5DG H17 H17 H 0 1 N N N -16.947 -24.426 0.850 -6.640 3.846 -0.507 H17 5DG 46 5DG H18 H18 H 0 1 N N N -15.182 -24.626 -2.243 -4.966 3.216 1.896 H18 5DG 47 5DG H19 H19 H 0 1 N N N -16.279 -25.385 -4.318 -3.256 1.476 2.197 H19 5DG 48 5DG H20 H20 H 0 1 N N N -19.822 -23.656 -4.735 -3.659 -1.551 1.114 H20 5DG 49 5DG H21 H21 H 0 1 N N N -22.151 -22.903 -5.050 -4.037 -3.819 0.243 H21 5DG 50 5DG H22 H22 H 0 1 N N N -24.295 -23.513 -5.360 -2.173 -5.619 -1.255 H22 5DG 51 5DG H23 H23 H 0 1 N N N -23.433 -26.972 -5.277 -0.885 -3.268 -2.593 H23 5DG 52 5DG H24 H24 H 0 1 N N N -21.105 -27.725 -4.957 -0.502 -0.996 -1.734 H24 5DG 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 5DG F13 C12 SING N N 1 5DG C14 C12 DOUB Y N 2 5DG C14 C15 SING Y N 3 5DG C12 C11 SING Y N 4 5DG C15 C09 DOUB Y N 5 5DG C11 C10 DOUB Y N 6 5DG C09 C10 SING Y N 7 5DG C09 N08 SING N N 8 5DG C06 C05 DOUB Y N 9 5DG C06 C07 SING Y N 10 5DG N08 C07 SING N N 11 5DG C05 C04 SING Y N 12 5DG C07 C16 DOUB Y N 13 5DG C04 C03 DOUB Y N 14 5DG C16 C03 SING Y N 15 5DG C03 C02 SING N N 16 5DG C02 C01 SING N N 17 5DG C02 C17 DOUB N N 18 5DG O29 C28 SING N N 19 5DG C28 C30 DOUB Y N 20 5DG C28 C27 SING Y N 21 5DG C30 C31 SING Y N 22 5DG C27 C26 DOUB Y N 23 5DG C31 C25 DOUB Y N 24 5DG C26 C25 SING Y N 25 5DG C25 C17 SING N N 26 5DG C17 C18 SING N N 27 5DG C24 C18 DOUB Y N 28 5DG C24 C23 SING Y N 29 5DG C18 C19 SING Y N 30 5DG C23 C21 DOUB Y N 31 5DG C19 C20 DOUB Y N 32 5DG C21 C20 SING Y N 33 5DG C21 O22 SING N N 34 5DG C01 H1 SING N N 35 5DG C01 H2 SING N N 36 5DG C01 H3 SING N N 37 5DG C04 H5 SING N N 38 5DG C05 H6 SING N N 39 5DG C06 H7 SING N N 40 5DG N08 H8 SING N N 41 5DG C10 H9 SING N N 42 5DG C11 H10 SING N N 43 5DG C14 H11 SING N N 44 5DG C15 H12 SING N N 45 5DG C16 H13 SING N N 46 5DG C19 H15 SING N N 47 5DG C20 H16 SING N N 48 5DG O22 H17 SING N N 49 5DG C23 H18 SING N N 50 5DG C24 H19 SING N N 51 5DG C26 H20 SING N N 52 5DG C27 H21 SING N N 53 5DG O29 H22 SING N N 54 5DG C30 H23 SING N N 55 5DG C31 H24 SING N N 56 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 5DG SMILES ACDLabs 12.01 "C\C(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(F)cc4" 5DG InChI InChI 1.03 "InChI=1S/C27H22FNO2/c1-18(21-3-2-4-24(17-21)29-23-11-9-22(28)10-12-23)27(19-5-13-25(30)14-6-19)20-7-15-26(31)16-8-20/h2-17,29-31H,1H3" 5DG InChIKey InChI 1.03 VYLVDNORDIJWQC-UHFFFAOYSA-N 5DG SMILES_CANONICAL CACTVS 3.385 "CC(c1cccc(Nc2ccc(F)cc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5DG SMILES CACTVS 3.385 "CC(c1cccc(Nc2ccc(F)cc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5DG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(cc4)F" 5DG SMILES "OpenEye OEToolkits" 1.9.2 "CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(cc4)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5DG "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol" 5DG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[2-[3-[(4-fluorophenyl)amino]phenyl]-1-(4-hydroxyphenyl)prop-1-enyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5DG "Create component" 2015-09-09 RCSB 5DG "Initial release" 2016-05-04 RCSB #